(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide

C21H17Cl2FN4O2S — CID 162391015

IUPAC(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29)/t13-/m1/s1
InChIKeyRFEZQRIRTRZEOM-CYBMUJFWSA-N
MW479.36 g/mol
LogP5.46
Rot. Bonds7

About (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide

(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 162391015) has the molecular formula C21H17Cl2FN4O2S and a molecular weight of 479.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
PubChem CID162391015
Molecular FormulaC21H17Cl2FN4O2S
Molecular Weight479.36 g/mol
Exact Mass478.04
IUPAC Name(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide
SMILESN[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F
InChIInChI=1S/C21H17Cl2FN4O2S/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29)/t13-/m1/s1
InChIKeyRFEZQRIRTRZEOM-CYBMUJFWSA-N
XLogP5.46
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide (CID 162391015) is (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is N[C@H](Cc1sc2c(NCc3ccco3)cc(Cl)nc2c1Cl)C(=O)Nc1ccccc1F.
What is the InChIKey of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is RFEZQRIRTRZEOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2S/c22-17-9-15(26-10-11-4-3-7-30-11)20-19(28-17)18(23)16(31-20)8-13(25)21(29)27-14-6-2-1-5-12(14)24/h1-7,9,13H,8,10,25H2,(H,26,28)(H,27,29)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide?
(2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 479.36 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3,5-dichloro-7-(furan-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 162391015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).